Fort.25 parser bands problem

tilde-lab / aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

MIT License

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Fort.25 parser bands problem #47

Open blokhin opened 3 years ago

blokhin commented 3 years ago

File "/usr/local/lib/python3.7/dist-packages/mpds_aiida/properties.py", line 177, in properties_run_direct
    result = Fort25(os.path.join(work_folder, 'fort.25')).parse()
  File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/io/f25.py", line 53, in parse
    result[part] = self._parser[part](data)
  File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/io/f25.py", line 75, in _parse_bands
    assert result["n_bands"] == parsed_data["header"][2]
AssertionError

blokhin commented 3 years ago

Problematic wfs on aiida-rev-3 leading to that:

/data/aiida/repository/node/a7/9d/3b7b-6571-4afe-b5d5-581514978004/path/fort.9
/data/aiida/repository/node/5d/20/4ca7-2fb2-4e0e-8dc4-8f44d5654c10/path/fort.9
/data/aiida/repository/node/5a/f2/9607-03c4-49f5-a6ed-6e9ba0827b2c/path/fort.9